2013
DOI: 10.1007/s00894-013-1959-9
|View full text |Cite
|
Sign up to set email alerts
|

Theoretical investigations on the mechanistic pathway of the thermal rearrangement of substituted N-acyl-2,2-dimethylaziridines

Abstract: The mechanism of the thermal rearrangement of substituted N-acyl-2,2-dimethylaziridines 1 has been studied using quantum chemistry methods. Geometries of reactants, transition states and products have been optimized at the B3LYP/6-311++G(2d,2p) level. Relative energies for various stationary points have been determined and reaction identified by IRC calculations. The results show that thermal rearrangements occur in three ways. Firstly, the transition state TS 1 in which a hydrogen atom of methyl groups migrat… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
1
1

Citation Types

0
2
0

Year Published

2016
2016
2021
2021

Publication Types

Select...
5
1

Relationship

3
3

Authors

Journals

citations
Cited by 13 publications
(2 citation statements)
references
References 25 publications
0
2
0
Order By: Relevance
“…Where q k is the electronic population of atom k in a molecule. The corresponding local softness parameters can be defined as [ 29 - 31 ]:…”
Section: Resultsmentioning
confidence: 99%
“…Where q k is the electronic population of atom k in a molecule. The corresponding local softness parameters can be defined as [ 29 - 31 ]:…”
Section: Resultsmentioning
confidence: 99%
“…[20] Geometries of the studied isolated monomers and formed complexes were optimized with the DFT method using the B3LYP-D3 [21][22][23] and B97-D3 functionals. [24][25][26] The Effective Core Potential (ECP) basis set LANL2DZ was used for chalcogen atoms (X = S, Se, Te) and 6-311 + G(d,p) was used for all other atoms (H, C, N).…”
Section: Methodsmentioning
confidence: 99%